3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 700313
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)15-25-13-10-23-22(27)20(25)14-21(26)24-11-8-19(9-12-24)28-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3,(H,23,27)
• InChIKey: CWGDZFOOGLINCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• 别名: 3-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.252898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41566578
• LogD (pH = 7.4): 1.1437497
• Log P: 1.4106855
• 摩尔折射率: 109.7998 cm^3
• 极化性: 42.967712 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6